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Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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Compare vibrational frequencies for two calculations
for NH2CSNH2 (Thiourea)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
| |
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
A |
A |
|
3556 |
3508 |
48.2 |
1.014 |
|
1.106 |
1.101 |
0.005 |
1.005 |
|
58.25 |
30.58 |
1.905 |
| 2 |
A |
A |
|
3441 |
3387 |
54.5 |
1.016 |
|
1.049 |
1.049 |
-0.000 |
1.000 |
|
34.50 |
21.92 |
1.574 |
| 3 |
A |
A |
|
1646 |
1607 |
38.9 |
1.024 |
|
1.168 |
1.184 |
-0.015 |
0.987 |
|
107.48 |
80.12 |
1.341 |
| 4 |
A |
A |
|
1384 |
1386 |
-2.1 |
0.999 |
|
2.588 |
2.711 |
-0.123
0.954 |
|
374.29 |
335.00 |
1.117 |
| 5 |
A |
A |
|
1044 |
1045 |
-0.8 |
0.999 |
|
2.142 |
1.839 |
0.303
1.165 |
|
76.42 |
69.15 |
1.105 |
| 6 |
A |
A |
|
714 |
755 |
-40.9 |
0.946 |
|
4.283 |
5.310 |
-1.028
0.806 |
|
33.36 |
4.30 |
7.758 |
| 7 |
A |
A |
|
475 |
552 |
-76.8 |
0.861 |
|
1.116 |
1.311 |
-0.195
0.852 |
|
0.13 |
176.33 |
0.001 |
| 8 |
A |
A |
|
447 |
448 |
-0.9 |
0.998 |
|
3.029 |
2.279 |
0.750
1.329 |
|
5.25 |
10.47 |
0.502 |
| 9 |
A |
A |
|
210 |
368 |
-158.1 |
0.571 |
|
1.152 |
1.130 |
0.022 |
1.020 |
|
88.36 |
157.77 |
0.560 |
| 10 |
B |
B |
|
3555 |
3508 |
47.3 |
1.013 |
|
1.104 |
1.100 |
0.004 |
1.003 |
|
88.49 |
60.67 |
1.459 |
| 11 |
B |
B |
|
3434 |
3382 |
51.7 |
1.015 |
|
1.047 |
1.048 |
-0.000 |
1.000 |
|
108.75 |
75.20 |
1.446 |
| 12 |
B |
B |
|
1621 |
1586 |
35.8 |
1.023 |
|
1.279 |
1.256 |
0.023 |
1.019 |
|
274.83 |
206.05 |
1.334 |
| scaled by |
|
|
0.8985 |
0.943 |
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.